Canonical Smiles : CC1CC2C3C1COC(C3C(=O)O2)OC4C(C(C(C(O4)CO)O)O)O
Inchi Key : QJSYMXRNPXIUJH-GCVHNHJPSA-N
IUPAC : (1S,4S,6S,7R,10R,11S)-6-methyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[5.3.1.04,11]undecan-2-one
Pubchem ID : 11439812
Smiles : CC1CC2OC(=O)C3C(OC4OC(CO)C(O)C(O)C4O)OCC1C23
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 360.14
Volume : 327.542
Density : 1.1
nHA : 9
nHD : 4
nRot : 3
nRing : 4
Max Ring : 10
nHet: 9
fChar : 0
nRig : 20
Flexibility : 0.15
Stereo Centers : 11
TPSA : 134.91
logS : -0.524
logP: -1.264
logD7.4 : -0.016
ABSORPTION
Caco-2 Permeability : -5.639
MDCK Permeability : 0.000166014
Pgp-inhibitor : 0
Pgp-substrate : 0.158
HIA : 0.868
F20% : 0.026
F30% : 0.71
DISTRIBUTION
PPB : 0.149061
VD : 0.438
BBB Penetration : 0.322
Fu : 0.677976
METABOLISM
CYP 1A2 inhibitor : 0.002
CYP 1A2 substrate : 0.075
CYP 2C19 inhibitor : 0.007
CYP 2C19 substrate : 0.444
CYP 2C9 inhibitor : 0
CYP 2C9 substrate : 0.087
CYP 2D6 inhibitor : 0.001
CYP 2D6 substrate : 0.129
CYP 3A4 inhibitor : 0.01
CYP 3A4 substrate : 0.141
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MEDICINAL CHEMISTRY
QED : 0.42
SAscore : 4.885
Fsp : 0.938
MCE-18 : 68.129
NPscore : 2.866
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.01
H-HT : 0.247
DILI : 0.545
AMES Toxicity : 0.163
Rat Oral Acute Toxicity : 0.268
FDAMDD : 0.016
Skin Sensitization : 0.018
Carcinogencity : 0.244
Eye Corrosion : 0.003
Eye Irritation : 0.009
Respiratory Toxicity : 0.023
Bioconcentration Factor : 0.575
IGC50 : 2.743
LC50FM : 3.116
LC50DM : 4.93
NR-AR : 0.049
NR-AR-LBD: 0.293
NR-AhR : 0.005
NR-Aromatase : 0.006
NR-ER : 0.125
NR-ER-LBD : 0.376
NR-PPAR-gamma : 0.005
SR-ARE : 0.045
SR-ATAD5 : 0.734
SR-HSE : 0.01
SR-MMP : 0.058
SR-p53 : 0.016
Acute/Aquatic Toxicity Rule : 4
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 1.602
t1/2 : 0.418
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